dimethyl({2-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 729759
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C19H25N5OS/c1-22(2)10-11-23-9-6-20-18(23)14-3-7-24(8-4-14)19(25)16-13-17-15(21-16)5-12-26-17/h5-6,9,12-14,21H,3-4,7-8,10-11H2,1-2H3
• InChIKey: ROYUAXAWRUGYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{2-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• Acid pKa: 9.865208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8029875
• LogD (pH = 7.4): 0.1604979
• Log P: 1.3786614
• 摩尔折射率: 104.8912 cm^3
• 极化性: 40.71259 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5